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Mössbauer isomer shift and quadrupole splitting properties have been calculated using the OLYP-D3(BJ) density functional method on previously obtained (W.-G. Han Du, et al., Inorg Chem. 2020, 59, 8906-8915) geometry optimized Fea3 3+ -H2 O-CuB 2+ dinuclear center (DNC) clusters of the resting oxidized (O state) "as-isolated" cytochrome c oxidase (CcO). The calculated results are highly consistent with the available experimental observations. The calculations have also shown that the structural heterogeneities of the O state DNCs implicated by the Mössbauer experiments are likely consequences of various factors, particularly the variable positions of the central H2 O molecule between the Fea3 3+ and CuB 2+ sites in different DNCs, whether or not this central H2 O molecule has H-bonding interaction with another H2 O molecule, the different spin states having similar energies for the Fea3 3+ sites, and whether the Fea3 3+ and CuB 2+ sites are ferromagnetically or antiferromagnetically spin-coupled. © 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH.


Wen-Ge Han Du, Andreas W Götz, Louis Noodleman. DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase. Chemphyschem : a European journal of chemical physics and physical chemistry. 2022 Apr 05;23(7):e202100831

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PMID: 35142420

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